5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide

C19H18N4O3S2 — CID 2523524

IUPAC5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
SMILESNC(=O)c1cc(NC(=O)CCCSc2nc3ccccc3s2)cc(C(N)=O)c1
InChIInChI=1S/C19H18N4O3S2/c20-17(25)11-8-12(18(21)26)10-13(9-11)22-16(24)6-3-7-27-19-23-14-4-1-2-5-15(14)28-19/h1-2,4-5,8-10H,3,6-7H2,(H2,20,25)(H2,21,26)(H,22,24)
InChIKeySHYLEFUJEVUXOH-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.01
Rot. Bonds8

About 5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide

5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide (PubChem CID 2523524) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
PubChem CID2523524
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
SMILESNC(=O)c1cc(NC(=O)CCCSc2nc3ccccc3s2)cc(C(N)=O)c1
InChIInChI=1S/C19H18N4O3S2/c20-17(25)11-8-12(18(21)26)10-13(9-11)22-16(24)6-3-7-27-19-23-14-4-1-2-5-15(14)28-19/h1-2,4-5,8-10H,3,6-7H2,(H2,20,25)(H2,21,26)(H,22,24)
InChIKeySHYLEFUJEVUXOH-UHFFFAOYSA-N
XLogP3.01
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide
CID 4572568
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 124537483
N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
CID 2102629
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)butanamide
CID 2161612
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 742353
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
CID 9113227
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 16551046
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide
CID 22592228
[4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate
CID 23853901
9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
CID 22633593

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide?
The IUPAC name of 5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide (CID 2523524) is 5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide is NC(=O)c1cc(NC(=O)CCCSc2nc3ccccc3s2)cc(C(N)=O)c1.
What is the InChIKey of 5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide?
The InChIKey is SHYLEFUJEVUXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c20-17(25)11-8-12(18(21)26)10-13(9-11)22-16(24)6-3-7-27-19-23-14-4-1-2-5-15(14)28-19/h1-2,4-5,8-10H,3,6-7H2,(H2,20,25)(H2,21,26)(H,22,24).
What are the key properties of 5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide?
5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide has a molecular weight of 414.51 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 2523524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).